2-dibenzofuran-1-yl-2-hydroxypropanethioic S-acid

C15H12O3S — CID 87312524

IUPAC2-dibenzofuran-1-yl-2-hydroxypropanethioic S-acid
SMILESCC(O)(C(=O)S)c1cccc2oc3ccccc3c12
InChIInChI=1S/C15H12O3S/c1-15(17,14(16)19)10-6-4-8-12-13(10)9-5-2-3-7-11(9)18-12/h2-8,17H,1H3,(H,16,19)
InChIKeyNHWSWJASUAZXDN-UHFFFAOYSA-N
MW272.32 g/mol
LogP3.25
Rot. Bonds2

About 2-dibenzofuran-1-yl-2-hydroxypropanethioic S-acid

2-dibenzofuran-1-yl-2-hydroxypropanethioic S-acid (PubChem CID 87312524) has the molecular formula C15H12O3S and a molecular weight of 272.32 g/mol. Its IUPAC name is 2-dibenzofuran-1-yl-2-hydroxypropanethioic S-acid.

Molecular Properties

Compound Name2-dibenzofuran-1-yl-2-hydroxypropanethioic S-acid
PubChem CID87312524
Molecular FormulaC15H12O3S
Molecular Weight272.32 g/mol
Exact Mass272.05
IUPAC Name2-dibenzofuran-1-yl-2-hydroxypropanethioic S-acid
SMILESCC(O)(C(=O)S)c1cccc2oc3ccccc3c12
InChIInChI=1S/C15H12O3S/c1-15(17,14(16)19)10-6-4-8-12-13(10)9-5-2-3-7-11(9)18-12/h2-8,17H,1H3,(H,16,19)
InChIKeyNHWSWJASUAZXDN-UHFFFAOYSA-N
XLogP3.25
TPSA50.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-dibenzofuran-1-yl-2-hydroxypropanethioic S-acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-tert-butyldibenzofuran
CID 59078665
O-ethyl 2-dibenzofuran-1-yl-2-hydroxypropanethioate
CID 87312648
2-dibenzofuran-2-yl-2-hydroxypropanoic acid
CID 163411383
dibenzofuran-1-yl acetate
CID 14227245
1-tert-butylbenzo[d][1,3,2]benzodioxaphosphepine
CID 123938498
ethyl dibenzofuran-1-carboxylate
CID 11858911
(2-tert-butyldibenzofuran-3-yl)methanetriol
CID 163858130
2-(3-aminodibenzofuran-2-yl)propan-2-ol
CID 170318792
CID 88536732
CID 88536732
dibenzofuran-1-ylmethanethiol
CID 163683060
dibenzofuran-1-ylmethanediol
CID 155121478
N-methyldibenzofuran-1-amine
CID 135277683

Frequently Asked Questions

What is the IUPAC name of 2-dibenzofuran-1-yl-2-hydroxypropanethioic S-acid?
The IUPAC name of 2-dibenzofuran-1-yl-2-hydroxypropanethioic S-acid (CID 87312524) is 2-dibenzofuran-1-yl-2-hydroxypropanethioic S-acid.
What is the SMILES notation for 2-dibenzofuran-1-yl-2-hydroxypropanethioic S-acid?
The canonical SMILES for 2-dibenzofuran-1-yl-2-hydroxypropanethioic S-acid is CC(O)(C(=O)S)c1cccc2oc3ccccc3c12.
What is the InChIKey of 2-dibenzofuran-1-yl-2-hydroxypropanethioic S-acid?
The InChIKey is NHWSWJASUAZXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O3S/c1-15(17,14(16)19)10-6-4-8-12-13(10)9-5-2-3-7-11(9)18-12/h2-8,17H,1H3,(H,16,19).
What are the key properties of 2-dibenzofuran-1-yl-2-hydroxypropanethioic S-acid?
2-dibenzofuran-1-yl-2-hydroxypropanethioic S-acid has a molecular weight of 272.32 g/mol, XLogP of 3.25, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzofuran-1-yl-2-hydroxypropanethioic S-acid is sourced from PubChem (CID 87312524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).